1,3-Benzoxazol-4-amine

Base Information

• Chemical Name: 1,3-Benzoxazol-4-amine
• CAS No.: 163808-09-1
• Molecular Formula: C7H6N2O
• Molecular Weight: 134.137
• Hs Code.: 2934999090
• European Community (EC) Number: 820-698-8
• DSSTox Substance ID: DTXSID70363255
• Wikidata: Q82146863
• Mol file: 163808-09-1.mol

Synonyms:163808-09-1;1,3-benzoxazol-4-amine;benzo[d]oxazol-4-amine;4-Aminobenzooxazol;4-AMINOBENZOXAZOLE;4-Benzoxazolamine;Benzooxazol-4-ylamine;MFCD00973373;4-Amino-1,3-benzoxazole;SCHEMBL926877;DTXSID70363255;AMY21147;AKOS005070823;SY012212;A3639;A4386;CS-0130300;FT-0680158;EN300-174771;6X-0863;Q-102350;Ethyl2-(4-hydroxyphenyl)-1,3-oxazole-4-carboxylate;Z1201620730

Chemical Property of 1,3-Benzoxazol-4-amine

Chemical Property:

• Melting Point: 77-79 °C
• Boiling Point: 282.296 °C at 760 mmHg
• PKA: 2.16±0.30(Predicted)
• Flash Point: 124.528 °C
• PSA: 52.05000
• Density: 1.317 g/cm³
• LogP: 1.99120
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 134.048012819
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,3-Benzoxazol-4-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C2C(=C1)OC=N2)N

Technology Process of 1,3-Benzoxazol-4-amine

There total 2 articles about 1,3-Benzoxazol-4-amine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

4-nitrobenzo[d]oxazole (163808-13-7) → benzo[d]oxazole-4-amine (163808-09-1)

Guidance literature:

With hydrogen; 5%-palladium/activated carbon; In methanol; at 20 ℃; under 2585.81 Torr;

Reference yield:

2-Amino-3-nitrophenol (603-85-0) → benzo[d]oxazole-4-amine (163808-09-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / p-TsOH / Heating

2: 80 percent / H₂ / 10percent Pd/C / methanol / 0.67 h / 25857.4 Torr / Ambient temperature

With hydrogen; toluene-4-sulfonic acid; palladium on activated charcoal; In methanol;

Reference yield: 57.0%

4-trifluorophenylsulfonyl chloride (2991-42-6) + benzo[d]oxazole-4-amine (163808-09-1) → C14H9F3N2O3S (1380314-29-3)

Guidance literature:

With pyridine; at 130 ℃; for 0.05h; Microwave irradiation;

DOI:10.1039/c2dt12373h

upstream raw materials:

4-nitrobenzo[d]oxazole

2-Amino-3-nitrophenol

Downstream raw materials:

4-hydroxy-1-methyl-1H-benzimidazole

C₁₇H₁₈N₂O₃S

C₁₄H₉F₃N₂O₃S

C₁₄H₁₂N₂O₃S

Refernces

• 1、 Tanakit, Alisa,Rouffet, Matthieu,Martin, David P.,Cohen, Seth M.. "Investigating chelating sulfonamides and their use in metalloproteinase inhibitors". experimental part. p. 6507 - 6515. Retrieved 2012/09/21.
• 2、 Katritzky, Alan R.,Musgrave, Richard P.,Rachwal, Bogumila,Zaklika, Chris. "SYNTHESIS OF 4-HYDROXY-1-METHYLBENZIMIDAZOLE AND 7-HYDROXY-1-METHYLBENZIMIDAZOLE". . p. 345 - 352. Retrieved 2007/10/03.